2-[2-(4-hydroxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethyl formate

• ChemBase ID: 298051
• Molecular Formular: C13H13NO3S
• Molecular Mass: 263.31222
• Monoisotopic Mass: 263.06161428
• SMILES: Cc1c(sc(n1)c1ccc(cc1)O)CCOC=O
• Canonical SMILES: O=COCCc1sc(nc1C)c1ccc(cc1)O
• InChI: InChI=1S/C13H13NO3S/c1-9-12(6-7-17-8-15)18-13(14-9)10-2-4-11(16)5-3-10/h2-5,8,16H,6-7H2,1H3
• InChIKey: FDWJEQCTYIJXBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(4-hydroxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethyl formate
• IUPAC Traditional name: 2-[2-(4-hydroxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethyl formate
• Synonyms: Ethyl 2-(4-hydroxyphenyl)-4-methylthiazole-5-carboxylate; 2-(4-羟基苯基)-4-甲基噻唑-5-羧酸乙酯

Database IDs

• CAS Number: 161797-99-5
• MDL Number: MFCD03700424
• PubChem SID: 180683582
• PubChem CID: 73995324

CALCULATED PROPERTIES

• Acid pKa: 9.260753
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.530444
• LogD (pH = 7.4): 2.524883
• Log P: 2.5307913
• Molar Refractivity: 79.0668 cm^3
• Polarizability: 27.041843 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%